smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[N+](C)(C1CCCC1)C1CCCC1	117388741	697637499	/nfs/dbraw/zinc/63/74/99/697637499.db2.gz	QWHWPOCHBLJNPX-UHFFFAOYSA-N	1	0	182.331	2.948	50	5		AFBARO
C[N+](C)(C)C12CC3CC(CC(C3)C1)C2	5002989	342997743	/nfs/dbraw/zinc/99/77/43/342997743.db2.gz	KKXBPUAYFJQMLN-UHFFFAOYSA-N	1	0	194.342	2.661	50	5		AFBARO
Cc1ccc(C[N+](C)(C)C)c(C)c1	20356985	343071961	/nfs/dbraw/zinc/07/19/61/343071961.db2.gz	MCIOXGUCAXEHKB-UHFFFAOYSA-N	1	0	178.299	2.510	50	5		AFBARO
C1=CC[C@H]2C[N+]3(CCCCC3)CC2=C1	1321707	166076098	/nfs/dbraw/zinc/07/60/98/166076098.db2.gz	MIJMSPDZMJWAOE-ZDUSSCGKSA-N	1	0	190.310	2.503	50	5	biogenic	AFBARO
C1=CC[C@@H]2C[N+]3(CCCCC3)CC2=C1	1321706	166076852	/nfs/dbraw/zinc/07/68/52/166076852.db2.gz	MIJMSPDZMJWAOE-CYBMUJFWSA-N	1	0	190.310	2.503	50	5		AFBARO
C=C/C=C/C[N+]1(CC)CCCCC1	3070198	166141358	/nfs/dbraw/zinc/14/13/58/166141358.db2.gz	BDQAZBWEAUYFFC-FNORWQNLSA-N	1	0	180.315	2.749	50	5		AFBARO
C=Cc1ccc(C[N+](C)(C)C)cc1	2572046	166223221	/nfs/dbraw/zinc/22/32/21/166223221.db2.gz	WIKAJTNLVCYEQJ-UHFFFAOYSA-N	1	0	176.283	2.536	50	5		AFBARO
CC1(C)CC2CC[N+]1(C)C(C)(C)C2	1248983	166669506	/nfs/dbraw/zinc/66/95/06/166669506.db2.gz	VNSAIJRRZWPAMC-UHFFFAOYSA-N	1	0	182.331	2.804	50	5	in-vitro	AFBARO
CC[N+]1(CC)C[C@H](C)C[C@@H](C)C1	90373121	167714231	/nfs/dbraw/zinc/71/42/31/167714231.db2.gz	HURFPPGERZMNDA-GHMZBOCLSA-N	1	0	170.320	2.519	50	5		AFBARO
CNc1c(C)cc([N+](C)(C)C)cc1C	282353	168063223	/nfs/dbraw/zinc/06/32/23/168063223.db2.gz	JHVIGPVYCVRFJF-UHFFFAOYSA-N	1	0	193.314	2.542	50	5		AFBARO
C[C@@H]1CCC[C@@H](C[N+](C)(C)C)CC1	71785363	168425524	/nfs/dbraw/zinc/42/55/24/168425524.db2.gz	PWPIZYBKZSQYJI-VXGBXAGGSA-N	1	0	184.347	2.909	50	5		AFBARO
C[C@@H]1CCC[C@H](C[N+](C)(C)C)CC1	71785361	168426071	/nfs/dbraw/zinc/42/60/71/168426071.db2.gz	PWPIZYBKZSQYJI-NEPJUHHUSA-N	1	0	184.347	2.909	50	5		AFBARO
C[N+](C)(C)C/C=C/C=C1C=CCC=C1	3070192	168691956	/nfs/dbraw/zinc/69/19/56/168691956.db2.gz	JNPPRBCRYHPQRR-BQYQJAHWSA-N	1	0	190.310	2.691	50	5		AFBARO
Fc1cccc([N+](F)(F)F)c1F	85483696	169088303	/nfs/dbraw/zinc/08/83/03/169088303.db2.gz	CLXYNIXXGSPIBI-UHFFFAOYSA-N	1	0	184.087	2.926	50	5		AFBARO
c1ccc2c(c1)C[N+]1(CCCCC1)C2	1241794	169479352	/nfs/dbraw/zinc/47/93/52/169479352.db2.gz	JPYLJGUZJUJOLR-UHFFFAOYSA-N	1	0	188.294	2.701	50	5		AFBARO
C[N+]1(C)Cc2cc3ccccc3cc2C1	1261484	170997028	/nfs/dbraw/zinc/99/70/28/170997028.db2.gz	ZKRBJEJZLNXPMN-UHFFFAOYSA-N	1	0	198.289	2.930	50	5		AFBARO
N#[N+]c1ccc(Cl)cc1[N+](=O)[O-]	4521468	171012768	/nfs/dbraw/zinc/01/27/68/171012768.db2.gz	PKGYYZYRNOVFKK-UHFFFAOYSA-N	1	0	184.562	2.733	50	5		AFBARO
C[n+]1c2ccccc2cc2ccccc21	4582914	171013498	/nfs/dbraw/zinc/01/34/98/171013498.db2.gz	GXYLXFITCXXCQV-UHFFFAOYSA-N	1	0	194.257	2.818	50	5	in-vitro	AFBARO
C[N+](C)(C)[C@@H]1CCC=CCCC1	18044991	171167472	/nfs/dbraw/zinc/16/74/72/171167472.db2.gz	MNVJTAPXMMKFEW-LLVKDONJSA-N	1	0	168.304	2.582	50	5		AFBARO
C[N+](C)(C)[C@H]1CCC=CCCC1	18054519	171168112	/nfs/dbraw/zinc/16/81/12/171168112.db2.gz	MNVJTAPXMMKFEW-NSHDSACASA-N	1	0	168.304	2.582	50	5		AFBARO
CC(C)c1cc(O)ccc1[N+](C)(C)C	400060	342938197	/nfs/dbraw/zinc/93/81/97/342938197.db2.gz	LHQBJZSBMYJOFB-UHFFFAOYSA-O	1	0	194.298	2.712	50	5		AFBARO
C[N+](C)(C)Cc1cc2ccccc2o1	494039	342939924	/nfs/dbraw/zinc/93/99/24/342939924.db2.gz	WWNSDXHFKXKTHT-UHFFFAOYSA-N	1	0	190.266	2.639	50	5		AFBARO
C[n+]1cc2ccccc2c2ccccc21	984497	342942787	/nfs/dbraw/zinc/94/27/87/342942787.db2.gz	QSLVOIOUANVYCJ-UHFFFAOYSA-N	1	0	194.257	2.818	50	5		AFBARO
CC[N+]1(CC=C(C)C)CCCCC1	1245326	342943956	/nfs/dbraw/zinc/94/39/56/342943956.db2.gz	GJEYRVVMKNSXDV-UHFFFAOYSA-N	1	0	182.331	2.973	50	5		AFBARO
CC[N+]1(CC)Cc2cccc(C)c2C1	1246395	342944028	/nfs/dbraw/zinc/94/40/28/342944028.db2.gz	ZIJCZZVLMPOXMK-UHFFFAOYSA-N	1	0	190.310	2.865	50	5		AFBARO
CC1=C[C@H](C)[C@H](C[N+](C)(C)C)[C@H](C)C1	1299940	342944222	/nfs/dbraw/zinc/94/42/22/342944222.db2.gz	BMJOTGJLAJOLGB-XQQFMLRXSA-N	1	0	196.358	2.931	50	5		AFBARO
C[N+]1(Cc2ccccc2)CCCCC1	1598858	342950888	/nfs/dbraw/zinc/95/08/88/342950888.db2.gz	MJVQEAJNFJOTNB-UHFFFAOYSA-N	1	0	190.310	2.817	50	5		AFBARO
CCCC[N+]1(C)Cc2ccccc2C1	1677225	342957253	/nfs/dbraw/zinc/95/72/53/342957253.db2.gz	YMLMVKIMQJMODR-UHFFFAOYSA-N	1	0	190.310	2.947	50	5		AFBARO
CCCC[N+](CC)(CC)CC	1999085	342965974	/nfs/dbraw/zinc/96/59/74/342965974.db2.gz	MPDDDPYHTMZBMG-UHFFFAOYSA-N	1	0	158.309	2.663	50	5		AFBARO
CC1=C[C@H](C)[C@H](C[N+](C)(C)C)[C@@H](C)C1	4424405	342992017	/nfs/dbraw/zinc/99/20/17/342992017.db2.gz	BMJOTGJLAJOLGB-AVGNSLFASA-N	1	0	196.358	2.931	50	5		AFBARO
C[C@H]1CCC[C@@H](C[N+](C)(C)C)CC1	71785364	343557904	/nfs/dbraw/zinc/55/79/04/343557904.db2.gz	PWPIZYBKZSQYJI-NWDGAFQWSA-N	1	0	184.347	2.909	50	5		AFBARO
C[C@H]1CCC[C@H](C[N+](C)(C)C)CC1	71785362	343558053	/nfs/dbraw/zinc/55/80/53/343558053.db2.gz	PWPIZYBKZSQYJI-RYUDHWBXSA-N	1	0	184.347	2.909	50	5		AFBARO
CC1=C[C@H](C)[C@@H](C[N+](C)(C)C)[C@H](C)C1	106533542	343738283	/nfs/dbraw/zinc/73/82/83/343738283.db2.gz	BMJOTGJLAJOLGB-YNEHKIRRSA-N	1	0	196.358	2.931	50	5		AFBARO
CC1=C[C@H](C)[C@@H](C[N+](C)(C)C)[C@@H](C)C1	226859248	344515919	/nfs/dbraw/zinc/51/59/19/344515919.db2.gz	BMJOTGJLAJOLGB-RWMBFGLXSA-N	1	0	196.358	2.931	50	5		AFBARO
CC(C)=CC[N+]1(C)CCCCC1	1293470	351284039	/nfs/dbraw/zinc/28/40/39/351284039.db2.gz	OWDMPORMLCDLMM-UHFFFAOYSA-N	1	0	168.304	2.583	50	5		AFBARO
c1ccc2c(c1)ccc1cccc[n+]12	1609546	351290273	/nfs/dbraw/zinc/29/02/73/351290273.db2.gz	WNRBERXEBGAUGT-UHFFFAOYSA-N	1	0	180.230	2.579	50	5		AFBARO
c1ccc2c[n+]3ccccc3cc2c1	1627388	351290687	/nfs/dbraw/zinc/29/06/87/351290687.db2.gz	ZMPAZEDVJCTAQX-UHFFFAOYSA-N	1	0	180.230	2.579	50	5		AFBARO
c1ccc([N+]23CCCC2CCC3)cc1	3080625	351315642	/nfs/dbraw/zinc/31/56/42/351315642.db2.gz	UKXKDLYTZPCLKS-UHFFFAOYSA-N	1	0	188.294	2.950	50	5		AFBARO
Cc1cc(C)c(C[N+](C)(C)C)cc1C	3080691	351315838	/nfs/dbraw/zinc/31/58/38/351315838.db2.gz	FXQBZYBKPMKOFH-UHFFFAOYSA-N	1	0	192.326	2.818	50	5		AFBARO
CC[N+]1(CC)C[C@@H](C)C[C@H](C)C1	90373120	717137787	/nfs/dbraw/zinc/13/77/87/717137787.db2.gz	HURFPPGERZMNDA-QWRGUYRKSA-N	1	0	170.320	2.519	50	5		AFBARO
CC[N+]1(CC)C[C@@H](C)C[C@@H](C)C1	90373119	631160034	/nfs/dbraw/zinc/16/00/34/631160034.db2.gz	HURFPPGERZMNDA-PHIMTYICSA-N	1	0	170.320	2.519	50	5		AFBARO